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Chemical Structure| 611-94-9 Chemical Structure| 611-94-9

Structure of 611-94-9

Chemical Structure| 611-94-9

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CAS No.: 611-94-9

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Product Details of [ 611-94-9 ]

CAS No. :611-94-9
Formula : C14H12O2
M.W : 212.24
SMILES Code : COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1
MDL No. :MFCD00008403
InChI Key :SWFHGTMLYIBPPA-UHFFFAOYSA-N
Pubchem ID :69146

Safety of [ 611-94-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 611-94-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 16
Num. arom. heavy atoms 12
Fraction Csp3 0.07
Num. rotatable bonds 3
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 62.81
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

26.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.44
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

3.4
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.93
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.6
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

3.42
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.96

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-3.65
Solubility 0.047 mg/ml ; 0.000221 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.63
Solubility 0.0496 mg/ml ; 0.000234 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-5.0
Solubility 0.00214 mg/ml ; 0.0000101 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.18 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.4

Application In Synthesis of [ 611-94-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 611-94-9 ]

[ 611-94-9 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 288-16-4 ]
  • [ 611-94-9 ]
  • [ 118173-45-8 ]
  • 2
  • [ 611-94-9 ]
  • [ 64-17-5 ]
  • [ 27982-06-5 ]
  • 3
  • [ 611-94-9 ]
  • [ 119-61-9 ]
  • 1,2-bis-(4-methoxyphenyl)-1,2-diphenylethene [ No CAS ]
  • [ 70592-05-1 ]
  • [ 632-51-9 ]
  • 5
  • [ 611-94-9 ]
  • [ 13361-34-7 ]
  • [ 947753-66-4 ]
  • 6
  • [ 611-94-9 ]
  • [ 119-61-9 ]
  • [ 70592-05-1 ]
YieldReaction ConditionsOperation in experiment
42% With titanium(IV) tetrachloride; zinc powder; In tetrahydrofuran; at 78℃; for 12h;Inert atmosphere; General procedure: Benzophenone (1 g, 5.487mmol), 4-(Dimethylamino)-benzophenone (1.2 g, 5.487mmol), and zinc powder (4.3 g, 65.844mmol) were mixed in freshly distilled cold tetrahydrofuran (THF, 20mL, 0C), and titanium tetrachloride (TiCl4, 4.2mL) was added dropwise under an argon atmosphere whilst rapidly stirring over 10min. The mixture was then slowly warmed up to 78C with stirring, and the reaction was allowed to further proceed for 12h under reflux. After the reaction, the mixture was cooled to room temperature, and deionized water (DI H2O, 25mL) was added to quench the reaction. The resulting solution was filtered through a pad of celite to remove the remaining zinc powder and the filtrated solution was washed with ethyl acetate (EtOAc) and DI H2O. The collected organic extract was washed with brine and dried over anhydrous sodium sulfate (Na2SO4). The resulting residue was concentrated in vacuo and was purified by flash column chromatography (n-hex/EtOAc=9:1, v/v, TLC: Rf 0.5). TPE-N1 was collected with a 38% yield (yellowish solid).
10.4% With titanium(IV) tetrachloride; zinc powder; In tetrahydrofuran; at 0℃;Inert atmosphere; Reflux; Zinc powder (2.68 g, 41 mmol) was weighed respectively, dissolved in tetrahydrofuran (30 mL), titanium tetrachloride (2.2 mL, 20 mmol) was added dropwise at 0 C, heated to reflux for 2 h under nitrogen protection, and then 4- Methoxybenzophenone (1.06 g, 5.0 mmol) and benzophenone (0.91 g, 5.0 mmol) were dissolved in 40 mL of tetrahydrofuran solution and added to the reaction system.Reflux for another 8-12h.After the reaction, it was filtered through celite, washed with dichloromethane for several times, the filtrate was concentrated under reduced pressure, separated by silica gel column chromatography (eluent is petroleum ether:dichloromethane=2:1), and purified to obtain a white solid product T1 (0.38 g, yield: 10.4%).
  • 7
  • [ 611-94-9 ]
  • [ 101-81-5 ]
  • [ 70592-05-1 ]
YieldReaction ConditionsOperation in experiment
80% With n-butyllithium; In tetrahydrofuran; at -20℃; for 3h;Inert atmosphere; Diphenylmethane (12 mmol, 2.02 g)Dissolved in 50ml of tetrahydrofuran, minus 20 ,Under nitrogen, 2.5 M n-butyllithium (10 mmol, 4 ml) was added dropwise,4-Methoxybenzophenone (12 mmol, 3.03 g)Warmed to room temperature, stirred for 3 hours,Quenched with water, extracted with methylene chloride,Unscrew the solvent, add toluene,P-toluenesulfonic acid (1.8 mmol, 0.342 g),Reflux for 6 hours,Cool at room temperature, washed with 5% sodium bicarbonate twice, anhydrous magnesium sulfate dare to spin out the solvent to give a yellow crude product,Recrystallization gave white solid product Compound A, 80%.
74% The diphenylmethane 4’ (3 g, 18 mmol) and the THF (20 mL) were added into the 100 mL flask. Replacing the gas in the flask 3 times under argon atmosphere, and the n-BuLi (7.5 mL, 18 mmol) was added at 0 oC dropwise, and the solution was stirred for 1 h. After that, the mixture was added into the 4-methoxylbenzophenone 5’ (3.4 g, 16 mmol) solution of THF (30 mL) at 0 oC. The solution was stirred at 30 oC for 6 h after 15 min. The mixture was poured into the solution of NH4Cl and was extracted with EA. The organic layer was washed with NaCl saturated aqueous solution, and dried with anhydrous sodium sulfate. The residue was evaporated and was added into the p-toluene sulfonic acid (0.69 g, 4 mmol) solution of toluene (120 mL). The solution was stirred at 120 oC for 6 h. The mixture was washed with saturated NaCl aqueous solution, dried, concentrated and purified by column chromatography on silica gel (SiO2, PE : DCM = 10:1, V/V) to give white solid (4.29 g, 74.0%). 1H NMR (400 MHz, CDCl3, ppm): δ = 7.10 - 6.98 (m, 15 H), 6.93 (d, J = 8.8 Hz, 2 H), 6.60 (d, J = 8.8 Hz, 2 H), 3.65 (s, 3 H).
5.93 g (1) Under a nitrogen atmosphere,In SchlenkTube added dibenzyl burn(3.16 g, 20 mmol) and 80 mL of dry tetrahydrofuran. 2.2 M n-butyllithium in hexane (9. lmL, 20 mmo 1) was added dropwise at 0 C and the reaction was carried out at 0 C for 0.5 h.4-methoxybenzoylbenzene (3.40 g, 16 mmol) was added and the temperature was allowed to warm to room temperature and stirring was continued for 6 hours. After completion of the reaction, the reaction was quenched by the addition of saturated aqueous ammonium chloride solution, extracted with dichloromethane, the organic phase was collected, dried over anhydrous Na2S04,The solvent was evaporated to give the crude product as an intermediate. The intermediate was dissolved in 80 mL of dry toluene in a 250 mL round bottom flask,A catalytic amount of hydrated p-toluenesulfonic acid was added(570 mg, 3.0 mmol) and refluxed for 12 hours. After completion of the reaction, the mixture was cooled to room temperature, and the toluene solution was washed with 10 wt% aqueous NaHC03 solution. The organic phase was collected, the organic phase was collected, dried over anhydrous Na2S04, and the product was chromatographed on silica gel using petroleum ether as eluant. And the residue was dried in vacuo to give a white solid (5.93 g, yield 90.1%). The structure was characterized by Guru NMR. It was confirmed that the white solid was Compound 1,
  • 8
  • [ 611-94-9 ]
  • [ 65826-95-1 ]
  • (4-(5-methylindolin-1-yl)phenyl)(phenyl)methanone [ No CAS ]
 

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